7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(3-methoxypropyl)pyrrolo[3,2-d]pyrimidin-2-amine

C25H22N6OS — CID 46224679

IUPAC7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(3-methoxypropyl)pyrrolo[3,2-d]pyrimidin-2-amine
SMILESCOCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIInChI=1S/C25H22N6OS/c1-32-8-4-7-31-14-19(24-20(31)13-27-25(26)29-24)16-9-17-12-28-30-23(17)18(10-16)22-11-15-5-2-3-6-21(15)33-22/h2-3,5-6,9-14H,4,7-8H2,1H3,(H,28,30)(H2,26,27,29)
InChIKeyJMTSNXAVVBUXPQ-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.47
Rot. Bonds6

About 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(3-methoxypropyl)pyrrolo[3,2-d]pyrimidin-2-amine

7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(3-methoxypropyl)pyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 46224679) has the molecular formula C25H22N6OS and a molecular weight of 454.56 g/mol. Its IUPAC name is 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(3-methoxypropyl)pyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(3-methoxypropyl)pyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID46224679
Molecular FormulaC25H22N6OS
Molecular Weight454.56 g/mol
Exact Mass454.16
IUPAC Name7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(3-methoxypropyl)pyrrolo[3,2-d]pyrimidin-2-amine
SMILESCOCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIInChI=1S/C25H22N6OS/c1-32-8-4-7-31-14-19(24-20(31)13-27-25(26)29-24)16-9-17-12-28-30-23(17)18(10-16)22-11-15-5-2-3-6-21(15)33-22/h2-3,5-6,9-14H,4,7-8H2,1H3,(H,28,30)(H2,26,27,29)
InChIKeyJMTSNXAVVBUXPQ-UHFFFAOYSA-N
XLogP5.47
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(3-methoxypropyl)pyrrolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(3-methoxypropyl)pyrrolo[3,2-d]pyrimidin-2-amine (CID 46224679) is 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(3-methoxypropyl)pyrrolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(3-methoxypropyl)pyrrolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(3-methoxypropyl)pyrrolo[3,2-d]pyrimidin-2-amine is COCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21.
What is the InChIKey of 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(3-methoxypropyl)pyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is JMTSNXAVVBUXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6OS/c1-32-8-4-7-31-14-19(24-20(31)13-27-25(26)29-24)16-9-17-12-28-30-23(17)18(10-16)22-11-15-5-2-3-6-21(15)33-22/h2-3,5-6,9-14H,4,7-8H2,1H3,(H,28,30)(H2,26,27,29).
What are the key properties of 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(3-methoxypropyl)pyrrolo[3,2-d]pyrimidin-2-amine?
7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(3-methoxypropyl)pyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 454.56 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(3-methoxypropyl)pyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 46224679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).